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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	¹A₁
1	2	yes	C2	¹A
1	3	no	D*H	¹Σ_g

	hartrees
Energy at 0K	-166.042453
Energy at 298.15K
HF Energy	-165.634018
Nuclear repulsion energy	48.734925

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3953	3741	50.64
2	A₁	749	709	10.92
3	A₁	585	553	198.73
4	A₁	282	267	5.38
5	A₂	241i	228i	0.00
6	B₁	347	329	84.33
7	B₂	3951	3739	130.92
8	B₂	1559	1476	371.04
9	B₂	439	416	356.65

Atom	y (Å)	z (Å)
Be1	0.000	0.020
O2	1.432	0.077
O3	-1.432	0.077
H4	2.049	-0.659
H5	-2.049	-0.659

	Be1	O2	O3	H4	H5
Be1		1.4334	1.4334	2.1587	2.1587
O2	1.4334		2.8646	0.9605	3.5583
O3	1.4334	2.8646		3.5583	0.9605
H4	2.1587	0.9605	3.5583		4.0980
H5	2.1587	3.5583	0.9605	4.0980

All results from a given calculation for Be(OH)₂ (Beryllium hydroxide)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-166.043583
Energy at 298.15K	-166.045074
HF Energy	-165.634800
Nuclear repulsion energy	48.707981

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3930	3720	25.67
2	A	742	703	3.38
3	A	585	554	107.16
4	A	304	287	58.45
5	A	240	227	126.62
6	B	3928	3718	138.49
7	B	1556	1473	362.62
8	B	579	548	402.81
9	B	296	280	104.92

Atom	x (Å)	y (Å)	z (Å)
Be1	0.000	0.000	-0.026
O2	0.000	1.435	-0.054
O3	0.000	-1.435	-0.054
H4	0.571	1.993	0.484
H5	-0.571	-1.993	0.484

	Be1	O2	O3	H4	H5
Be1		1.4356	1.4356	2.1347	2.1347
O2	1.4356		2.8707	0.9620	3.5167
O3	1.4356	2.8707		3.5167	0.9620
H4	2.1347	0.9620	3.5167		4.1459
H5	2.1347	3.5167	0.9620	4.1459

	hartrees
Energy at 0K	-166.037224
Energy at 298.15K
HF Energy	-165.630059
Nuclear repulsion energy	49.418259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	Σ_g	4155	3933	0.00
2	Σ_g	807	764	0.00
3	Σ_u	4150	3928	441.99
4	Σ_u	1677	1587	552.13
5	Π_g	339i	321i	0.00
5	Π_g	339i	321i	0.00
6	Π_u	355	336	18.90
6	Π_u	355	336	18.90
7	Π_u	343i	325i	401.26
7	Π_u	343i	325i	401.26

	Be1	O2	O3	H4	H5
Be1		1.3993	1.3993	2.3467	2.3467
O2	1.3993		2.7986	0.9475	3.7460
O3	1.3993	2.7986		3.7460	0.9475
H4	2.3467	0.9475	3.7460		4.6935
H5	2.3467	3.7460	0.9475	4.6935

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	127.674		Be1	O3	H5	127.674
O2	Be1	O3	175.449

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	124.648		Be1	O3	H5	124.648
O2	Be1	O3	177.763

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Be1	O2	H4	180.000		Be1	O3	H5	180.000
O2	Be1	O3	180.000

All results from a given calculation for Be(OH)2 (Beryllium hydroxide)

using model chemistry: CCD/6-31G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (C2)

Conformer 3 (D*H)

All results from a given calculation for Be(OH)₂ (Beryllium hydroxide)